(3aR,5R,6R,6aR)-5-[2-(benzenesulfonyl)ethyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole

C22H26O6S — CID 10477130

IUPAC(3aR,5R,6R,6aR)-5-[2-(benzenesulfonyl)ethyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESCC1(C)O[C@H]2O[C@H](CCS(=O)(=O)c3ccccc3)[C@@H](OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C22H26O6S/c1-22(2)27-20-19(25-15-16-9-5-3-6-10-16)18(26-21(20)28-22)13-14-29(23,24)17-11-7-4-8-12-17/h3-12,18-21H,13-15H2,1-2H3/t18-,19-,20-,21-/m1/s1
InChIKeyQGIUXCXUADRQHT-XRXFAXGQSA-N
MW418.51 g/mol
LogP3.31
Rot. Bonds7

About (3aR,5R,6R,6aR)-5-[2-(benzenesulfonyl)ethyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole

(3aR,5R,6R,6aR)-5-[2-(benzenesulfonyl)ethyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (PubChem CID 10477130) has the molecular formula C22H26O6S and a molecular weight of 418.51 g/mol. Its IUPAC name is (3aR,5R,6R,6aR)-5-[2-(benzenesulfonyl)ethyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole.

Molecular Properties

Compound Name(3aR,5R,6R,6aR)-5-[2-(benzenesulfonyl)ethyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
PubChem CID10477130
Molecular FormulaC22H26O6S
Molecular Weight418.51 g/mol
Exact Mass418.15
IUPAC Name(3aR,5R,6R,6aR)-5-[2-(benzenesulfonyl)ethyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESCC1(C)O[C@H]2O[C@H](CCS(=O)(=O)c3ccccc3)[C@@H](OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C22H26O6S/c1-22(2)27-20-19(25-15-16-9-5-3-6-10-16)18(26-21(20)28-22)13-14-29(23,24)17-11-7-4-8-12-17/h3-12,18-21H,13-15H2,1-2H3/t18-,19-,20-,21-/m1/s1
InChIKeyQGIUXCXUADRQHT-XRXFAXGQSA-N
XLogP3.31
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.51
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3aR,5R,6R,6aR)-5-[2-(benzenesulfonyl)ethyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole with MolForge

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Related Compounds

(2R,5R)-3-ethenylsulfonyl-5-methoxy-2-(phenylmethoxymethyl)-2,5-dihydrofuran
CID 46871914
Thiophene, tetrahydro-3,4-dibenzyloxy-, 1,1-dioxide, (Z)-
CID 3053243
Thiophene, tetrahydro-3,4-dibenzyloxy-, 1,1-dioxide, (E)-
CID 3053244
(2R,5S)-3-ethenylsulfonyl-5-methoxy-2-(phenylmethoxymethyl)-2,5-dihydrofuran
CID 46890957
(5S,9S,10S)-8-(benzenesulfonyl)-6,6-difluoro-2,2-dimethyl-9-phenylmethoxy-1,3-dioxaspiro[4.5]dec-7-en-10-ol
CID 11190520
[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate
CID 11618925
2-(4-Methylsulfonylphenyl)-1,3-dioxolane
CID 71221830
[4-Fluoro-2-methoxy-5-(phenylmethoxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate
CID 15614353
[(2S,3R,4R,5R)-4-fluoro-2-methoxy-5-(phenylmethoxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate
CID 15614354
(2R,3S,4R)-2-ethyl-3-[(2-fluorophenyl)methoxy]-5-methoxy-4-(thiophen-3-ylmethoxy)oxolane
CID 54209857
(2R,3S,4R)-2-ethyl-3-[(2-fluorophenyl)methoxy]-5-methoxy-4-(thiophen-2-ylmethoxy)oxolane
CID 54407320
(2R,3S,4R,5S)-2-ethyl-3-[(2-fluorophenyl)methoxy]-5-methoxy-4-(thiophen-2-ylmethoxy)oxolane
CID 67661582

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6R,6aR)-5-[2-(benzenesulfonyl)ethyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The IUPAC name of (3aR,5R,6R,6aR)-5-[2-(benzenesulfonyl)ethyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (CID 10477130) is (3aR,5R,6R,6aR)-5-[2-(benzenesulfonyl)ethyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole.
What is the SMILES notation for (3aR,5R,6R,6aR)-5-[2-(benzenesulfonyl)ethyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The canonical SMILES for (3aR,5R,6R,6aR)-5-[2-(benzenesulfonyl)ethyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is CC1(C)O[C@H]2O[C@H](CCS(=O)(=O)c3ccccc3)[C@@H](OCc3ccccc3)[C@H]2O1.
What is the InChIKey of (3aR,5R,6R,6aR)-5-[2-(benzenesulfonyl)ethyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The InChIKey is QGIUXCXUADRQHT-XRXFAXGQSA-N. The full InChI is InChI=1S/C22H26O6S/c1-22(2)27-20-19(25-15-16-9-5-3-6-10-16)18(26-21(20)28-22)13-14-29(23,24)17-11-7-4-8-12-17/h3-12,18-21H,13-15H2,1-2H3/t18-,19-,20-,21-/m1/s1.
What are the key properties of (3aR,5R,6R,6aR)-5-[2-(benzenesulfonyl)ethyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
(3aR,5R,6R,6aR)-5-[2-(benzenesulfonyl)ethyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole has a molecular weight of 418.51 g/mol, XLogP of 3.31, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6R,6aR)-5-[2-(benzenesulfonyl)ethyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is sourced from PubChem (CID 10477130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).